LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 -53.17185 0) to (37.598175 53.17185 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.936554 6.0634565 4.98 Created 911 atoms using lattice units in orthogonal box = (0 -53.17185 0) to (37.598175 53.17185 4.98) create_atoms CPU = 0.007 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.936554 6.0634565 4.98 Created 915 atoms using lattice units in orthogonal box = (0 -53.17185 0) to (37.598175 53.17185 4.98) create_atoms CPU = 0.006 seconds 915 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1815 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_700541006254_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.157 | 5.157 | 5.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7692.3062 0 -7692.3062 66040.031 72 0 -8055.3533 0 -8055.3533 -3098.3806 Loop time of 20.791 on 1 procs for 72 steps with 1815 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7692.30618490445 -8055.34564672852 -8055.35328279996 Force two-norm initial, final = 866.92736 0.30905384 Force max component initial, final = 199.1533 0.049535855 Final line search alpha, max atom move = 1 0.049535855 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.713 | 20.713 | 20.713 | 0.0 | 99.62 Neigh | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.12 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02725 | | | 0.13 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141442 ave 141442 max 141442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141442 Ave neighs/atom = 77.929477 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -8055.3533 0 -8055.3533 -3098.3806 19911.679 75 0 -8055.4341 0 -8055.4341 -5.1164206 19878.27 Loop time of 0.874607 on 1 procs for 3 steps with 1815 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8055.35328279997 -8055.43301234437 -8055.43409873787 Force two-norm initial, final = 86.673827 0.67842996 Force max component initial, final = 83.467148 0.46433067 Final line search alpha, max atom move = 0.00011398328 5.2925933e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87032 | 0.87032 | 0.87032 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092022 | 0.00092022 | 0.00092022 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003371 | | | 0.39 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141432 ave 141432 max 141432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141432 Ave neighs/atom = 77.923967 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.378 | 5.378 | 5.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8055.4341 0 -8055.4341 -5.1164206 Loop time of 5.813e-06 on 1 procs for 0 steps with 1815 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.813e-06 | | |100.00 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141524 ave 141524 max 141524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141524 Ave neighs/atom = 77.974656 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.378 | 5.378 | 5.378 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -8055.4341 -8055.4341 37.607711 106.13311 4.9802461 -5.1164206 -5.1164206 -37.434261 -7.023378 29.108377 2.3144678 621.40995 Loop time of 8.199e-06 on 1 procs for 0 steps with 1815 atoms 268.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.199e-06 | | |100.00 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70762 ave 70762 max 70762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141524 ave 141524 max 141524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141524 Ave neighs/atom = 77.974656 Neighbor list builds = 0 Dangerous builds = 0 1815 -8055.43409873787 eV 2.31446778608446 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22